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Deinzer, Gernot ; Strauch, Dieter

Two-phonon infrared absorption spectra of germanium and silicon calculated from first principles

Deinzer, Gernot und Strauch, Dieter (2004) Two-phonon infrared absorption spectra of germanium and silicon calculated from first principles. Physical Review B 69, 045205.

Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:35
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.1971


Zusammenfassung

The two-phonon infrared absorption spectrum of the covalent elemental semiconductors Si and Ge is calculated completely ab initio. Besides the harmonic phonon eigen solutions this involves the phonon-photon coupling constants, the so called second-order dipole moments (also called dipole coefficients). These are given by the third-order derivatives of the total energy with respect to an electric ...

The two-phonon infrared absorption spectrum of the covalent elemental semiconductors Si and Ge is calculated completely ab initio. Besides the harmonic phonon eigen solutions this involves the phonon-photon coupling constants, the so called second-order dipole moments (also called dipole coefficients). These are given by the third-order derivatives of the total energy with respect to an electric field (once) and to atomic displacements (twice). In the framework of density functional theory, we have applied the 2n+1 theorem to derive an analytic expression for the second-order dipole moments. Numerical calculations of these coefficients and of the infrared absorption spectrum of Si and Ge are carried out. The shape and overall intensities of the spectra compare well with experimental data, even though some discrepancies remain.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B
Verlag:AMER PHYSICAL SOC
Ort der Veröffentlichung:COLLEGE PK
Band:69
Seitenbereich:045205
Datum26 Januar 2004
InstitutionenPhysik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Dieter Strauch
Identifikationsnummer
WertTyp
10.1103/PhysRevB.69.045205DOI
Stichwörter / KeywordsFUNCTIONAL PERTURBATION-THEORY; DENSITY; SEMICONDUCTORS; SUSCEPTIBILITY; POLARIZATION; LINEWIDTH; PHONONS; WANNIER; SOLIDS; SI;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-19712
Dokumenten-ID1971

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